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US11091495, Example 14

E3L021175
Internal ID: BDB021175
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021175/BDB021175.sdf
Basic Properties
Compound ID
E3L021175
Internal ID
BDB021175
Molecular formula
C23H21FN6O3
Molecular weight
448.458000
Exact mass
448.165917
XLogP
2.8933
TPSA
116.6600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 300.00000000 nM
6 activity record(s) imported
InChIKey
ZDQJJBMRCPYHGA-UHFFFAOYSA-N
SMILES
COc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(N)=O)nc23)cn1
Aliases
BDBM513652 (preferred) US11091495, Example 14 (source_name) BDBM513652 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513652 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513652 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513652 Open - 10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P
PubChem CID156051089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(N)=O)nc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021175/BDB021175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021175/BDB021175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021175/BDB021175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021175/BDB021175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021175/BDB021175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513652 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513652 IC50 300 nM Moderate DOI: 10.7270/Q2J969K9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513652 IC50 300 nM Moderate DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513652 IC50 300 nM Moderate DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513652 IC50 300 nM Moderate DOI: 10.7270/Q2J969K9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513652 IC50 300 nM Moderate DOI: 10.7270/Q2V69NQ4 1